3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid

C29H26ClNO3 — CID 51034879

IUPAC3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)/C(=C(/c3ccc(Cl)cc3)C3CCCCC3)c3ccccc32)c1
InChIInChI=1S/C29H26ClNO3/c30-23-15-13-21(14-16-23)26(20-8-2-1-3-9-20)27-24-11-4-5-12-25(24)31(28(27)32)18-19-7-6-10-22(17-19)29(33)34/h4-7,10-17,20H,1-3,8-9,18H2,(H,33,34)/b27-26+
InChIKeyIEHKYPCVCDXRRX-CYYJNZCTSA-N
MW471.98 g/mol
LogP7.08
Rot. Bonds5

About 3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid

3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid (PubChem CID 51034879) has the molecular formula C29H26ClNO3 and a molecular weight of 471.98 g/mol. Its IUPAC name is 3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
PubChem CID51034879
Molecular FormulaC29H26ClNO3
Molecular Weight471.98 g/mol
Exact Mass471.16
IUPAC Name3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)/C(=C(/c3ccc(Cl)cc3)C3CCCCC3)c3ccccc32)c1
InChIInChI=1S/C29H26ClNO3/c30-23-15-13-21(14-16-23)26(20-8-2-1-3-9-20)27-24-11-4-5-12-25(24)31(28(27)32)18-19-7-6-10-22(17-19)29(33)34/h4-7,10-17,20H,1-3,8-9,18H2,(H,33,34)/b27-26+
InChIKeyIEHKYPCVCDXRRX-CYYJNZCTSA-N
XLogP7.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.98
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid (CID 51034879) is 3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)/C(=C(/c3ccc(Cl)cc3)C3CCCCC3)c3ccccc32)c1.
What is the InChIKey of 3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The InChIKey is IEHKYPCVCDXRRX-CYYJNZCTSA-N. The full InChI is InChI=1S/C29H26ClNO3/c30-23-15-13-21(14-16-23)26(20-8-2-1-3-9-20)27-24-11-4-5-12-25(24)31(28(27)32)18-19-7-6-10-22(17-19)29(33)34/h4-7,10-17,20H,1-3,8-9,18H2,(H,33,34)/b27-26+.
What are the key properties of 3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid has a molecular weight of 471.98 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 51034879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).